(2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-methylbutanamide

• ChemBase编号: 601479
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)C(C)C)c(cc(c2)C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NCc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C17H23N3O2/c1-9(2)15(17(18)22)19-8-12-7-14(21)13-6-10(3)5-11(4)16(13)20-12/h5-7,9,15,19H,8H2,1-4H3,(H2,18,22)(H,20,21)/t15-/m0/s1
• InChIKey: LQAJAAQPZHUISS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-methylbutanamide
• IUPAC传统名: (2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}-3-methylbutanamide
• 别名: N~2~-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-L-valinamide

理论计算性质

JChem

• Acid pKa: 10.5425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.87901545
• LogD (pH = 7.4): 2.3868752
• Log P: 2.6212988
• 摩尔折射率: 86.1647 cm^3
• 极化性: 34.86541 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -3.76
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5